[(dimethyl-1,3-thiazol-5-yl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 466085
• 分子式: C11H16N4OS
• 平均质量: 252.33594
• 单一同位素质量: 252.10448215
• SMILES: c1(sc(nc1C)C)CN(Cc1nc(on1)C)C
• Canonical SMILES: CN(Cc1sc(nc1C)C)Cc1noc(n1)C
• InChI: InChI=1S/C11H16N4OS/c1-7-10(17-9(3)12-7)5-15(4)6-11-13-8(2)16-14-11/h5-6H2,1-4H3
• InChIKey: PUPADSUASZKEER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,3-thiazol-5-yl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: [(dimethyl-1,3-thiazol-5-yl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0173887
• LogD (pH = 7.4): 1.2914492
• Log P: 1.2963474
• 摩尔折射率: 67.8055 cm^3
• 极化性: 25.18919 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.05
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4